@MOLECULE DB06211 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 9.5030 -5.4441 -1.9107 S 1 noname -0.1532 2 O1 10.9174 -5.8848 -1.3334 O.2 1 noname -0.1961 3 O2 9.7162 -4.4783 -3.1557 O.2 1 noname -0.1961 4 N1 8.6112 -4.6123 -0.6809 N.3 1 noname 0.0038 5 N2 8.6217 -6.8479 -2.4133 N.3 1 noname -0.0055 6 C1 7.2046 -4.5291 -1.0707 C.3 1 noname 0.0298 7 C2 6.4168 -3.7943 0.0157 C.3 1 noname 0.0219 8 N3 6.9603 -2.4376 0.1828 N.3 1 noname -0.3114 9 C3 4.9648 -3.6300 -0.4310 C.3 1 noname -0.0229 10 C4 5.8411 -1.4923 0.0351 C.3 1 noname 0.0079 11 C5 4.5677 -2.3133 0.2343 C.3 1 noname 0.0233 12 S2 3.1069 -1.5517 -0.5798 S.3 1 noname -0.1061 13 C6 2.6029 -0.1313 0.2897 C.2 1 noname 0.0264 14 C7 2.3454 1.0705 -0.2782 C.2 1 noname 0.0411 15 C8 2.3780 -0.1778 1.7297 C.3 1 noname 0.0062 16 N4 2.1313 1.8681 0.7327 N.3 1 noname 0.0556 17 C9 2.3165 1.3774 -1.6028 C.2 1 noname 0.1041 18 C10 2.5228 1.3331 1.9144 C.3 1 noname 0.0431 19 C11 0.9993 -0.7661 2.1003 C.3 1 noname -0.0563 20 C12 1.3978 2.9958 1.1786 C.2 1 noname 0.0774 21 O3 2.0606 2.5450 -1.9684 O.2 1 noname -0.2521 22 O4 2.5642 0.4209 -2.5228 O.3 1 noname -0.2137 23 C13 1.6708 2.3989 2.6101 C.3 1 noname 0.0759 24 O5 0.8169 3.9834 0.6789 O.2 1 noname -0.2876 25 C14 2.5469 3.2284 3.5732 C.3 1 noname 0.0640 26 O6 1.7469 4.2125 4.2120 O.3 1 noname -0.3924 27 C15 3.6646 3.9133 2.7841 C.3 1 noname -0.0381 28 H1 8.8911 -4.2051 0.2000 H 1 noname 0.1452 29 H2 7.6240 -6.7922 -2.5598 H 1 noname 0.1413 30 H3 9.1056 -7.7223 -2.5598 H 1 noname 0.1413 31 H4 7.1781 -3.9131 -1.9696 H 1 noname 0.0459 32 H5 6.8407 -5.5561 -1.1030 H 1 noname 0.0459 33 H6 6.4999 -4.3364 0.9577 H 1 noname 0.0478 34 H7 7.9246 -2.1990 0.3654 H 1 noname 0.1225 35 H8 4.9536 -3.4843 -1.5112 H 1 noname 0.0295 36 H9 4.3764 -4.4306 0.0171 H 1 noname 0.0295 37 H10 5.9169 -0.7800 0.8567 H 1 noname 0.0439 38 H11 5.8584 -1.1388 -0.9959 H 1 noname 0.0439 39 H12 4.4343 -2.4826 1.3027 H 1 noname 0.0434 40 H13 3.0424 -0.8159 2.3124 H 1 noname 0.0372 41 H14 3.5026 1.2697 2.3876 H 1 noname 0.0491 42 H15 0.9017 -0.8077 3.1851 H 1 noname 0.0237 43 H16 0.2121 -0.1343 1.6887 H 1 noname 0.0237 44 H17 0.9107 -1.7715 1.6887 H 1 noname 0.0237 45 H18 2.7776 -0.4029 -2.0785 H 1 noname 0.2217 46 H19 0.8352 2.1917 3.2786 H 1 noname 0.0441 47 H20 2.9521 2.6192 4.3812 H 1 noname 0.0605 48 H21 1.8235 4.1183 5.1643 H 1 noname 0.2104 49 H22 4.3819 4.3528 3.4772 H 1 noname 0.0257 50 H23 4.1690 3.1786 2.1565 H 1 noname 0.0257 51 H24 3.2391 4.6963 2.1565 H 1 noname 0.0257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 16 20 1 21 18 16 1 22 17 21 2 23 17 22 1 24 18 23 1 25 20 24 2 26 23 20 1 27 23 25 1 28 25 26 1 29 25 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 15 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 19 44 1 47 22 45 1 48 23 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 @SUBSTRUCTURE 1 noname 1